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. Author manuscript; available in PMC: 2021 May 7.
Published in final edited form as: J Phys Chem B. 2020 Apr 23;124(18):3616–3628. doi: 10.1021/acs.jpcb.0c00496

Figure 4:

Figure 4:

Simulation snapshots from 50-ns unbiased MD simulations. All snapshots are of final simulation configurations. Water molecules are not shown for clarity. AHL head groups are red and tail groups are cyan. (A) Simulation of 64 C4-AHL molecules in water, which remain dispersed within the simulation timescale. The structure of C4-AHL and corresponding atomistic MD representation are shown at top. (B) Self-assembly of 64 3-oxo-C12-AHL molecules in water to form a spherical micelle. The structure of 3-oxo-C12-AHL and corresponding atomistic MD representation are shown at top. (C-D) Self-assembly of 216 and 512 3-oxo-C12-AHL molecules to form (C) a cylindrical aggregate and (D) a bilayer-like structure. The insets show side views of the aggregates.